@<TRIPOS>MOLECULE
BindingDB_19800
 51 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        14.9826   39.1015   72.6880  C     
2    O        15.5787   39.8598   73.6326  O     
3    N        13.6302   39.0567   72.6865  N     
4    C        12.7882   38.3724   71.7452  C     
5    C        11.6825   37.5409   72.4779  C     
6    C        12.0941   36.6660   73.7135  C     
7    C        13.3371   35.7659   73.4487  C     
8    C        12.2588   37.4750   75.0321  C     
9    C        12.2082   39.3216   70.7911  C     
10   O        12.3118   40.5281   70.9930  O     
11   N        11.6119   38.8762   69.6922  N     
12   O        15.7259   38.4821   71.7372  O     
13   C        17.1516   38.5038   71.5802  C     
14   C        17.8122   37.3703   72.2756  C     
15   C        19.0029   37.5627   73.0090  C     
16   C        19.6388   36.4811   73.6445  C     
17   C        19.0968   35.1881   73.5526  C     
18   C        17.9241   34.9714   72.8070  C     
19   C        17.2906   36.0544   72.1649  C     
20   C        11.0586   39.6569   68.6178  C     
21   C        11.6802   39.3433   67.3588  C     
22   C         9.5758   39.3078   68.3666  C     
23   C         9.3929   39.4693   66.8487  C     
24   C        10.7742   39.1244   66.2639  C     
25   O        12.8826   39.4702   67.1832  O     
26   H        13.1744   39.5913   73.3596  H     
27   H        13.3914   37.6690   71.1672  H     
28   H        10.8794   38.2109   72.7891  H     
29   H        11.2506   36.8639   71.7344  H     
30   H        11.2521   35.9854   73.8915  H     
31   H        13.1737   35.1482   72.5628  H     
32   H        13.5211   35.1043   74.2970  H     
33   H        14.2281   36.3706   73.2912  H     
34   H        13.1415   38.1125   75.0155  H     
35   H        12.3506   36.7923   75.8817  H     
36   H        11.3796   38.1027   75.2020  H     
37   H        11.5668   37.9128   69.5862  H     
38   H        17.3619   38.4078   70.5126  H     
39   H        17.5481   39.4755   71.8882  H     
40   H        19.4239   38.4917   73.0742  H     
41   H        20.4988   36.6370   74.1772  H     
42   H        19.5547   34.4044   74.0255  H     
43   H        17.5294   34.0322   72.7350  H     
44   H        16.4478   35.8827   71.6161  H     
45   H        11.1592   40.7369   68.7810  H     
46   H         9.3714   38.2675   68.6432  H     
47   H         8.9081   39.9679   68.9279  H     
48   H         8.6109   38.8104   66.4630  H     
49   H         9.1353   40.5063   66.6153  H     
50   H        11.0027   39.7770   65.4157  H     
51   H        10.8244   38.0794   65.9481  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 am
     3    1   12 1
     4    3    4 1
     5    4    5 1
     6    4    9 1
     7    5    6 1
     8    6    7 1
     9    6    8 1
    10    9   10 2
    11    9   11 am
    12   11   20 1
    13   12   13 1
    14   13   14 1
    15   14   15 1
    16   14   19 2
    17   15   16 2
    18   16   17 1
    19   17   18 2
    20   18   19 1
    21   20   21 1
    22   20   22 1
    23   21   24 1
    24   21   25 2
    25   22   23 1
    26   23   24 1
    27    3   26 1
    28    4   27 1
    29    5   28 1
    30    5   29 1
    31    6   30 1
    32    7   31 1
    33    7   32 1
    34    7   33 1
    35    8   34 1
    36    8   35 1
    37    8   36 1
    38   11   37 1
    39   13   38 1
    40   13   39 1
    41   15   40 1
    42   16   41 1
    43   17   42 1
    44   18   43 1
    45   19   44 1
    46   20   45 1
    47   22   46 1
    48   22   47 1
    49   23   48 1
    50   23   49 1
    51   24   50 1
    52   24   51 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.9606
  Crash		| -0.8971
  Polar		| 2.6042
  FragIndex	| 1
  FragRMSD	| 1.353

@<TRIPOS>MOLECULE
BindingDB_19801
 54 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        14.8697   39.1660   72.7455  C     
2    O        15.4097   39.9995   73.6648  O     
3    N        13.5193   39.0820   72.7127  N     
4    C        12.7267   38.3135   71.7889  C     
5    C        11.6917   37.4304   72.5655  C     
6    C        12.1655   36.6894   73.8614  C     
7    C        13.4221   35.8009   73.6194  C     
8    C        12.3578   37.6141   75.1003  C     
9    C        12.0518   39.1864   70.8241  C     
10   O        12.0704   40.4078   70.9649  O     
11   N        11.3908   38.6296   69.8109  N     
12   O        15.6751   38.4390   71.9194  O     
13   C        17.1080   38.4804   71.8120  C     
14   C        17.8328   37.3107   72.3803  C     
15   C        19.1597   37.4910   72.8429  C     
16   C        19.8848   36.4125   73.3801  C     
17   C        19.3010   35.1328   73.4515  C     
18   C        17.9779   34.9431   73.0096  C     
19   C        17.2405   36.0281   72.4983  C     
20   C        10.6255   39.2908   68.7921  C     
21   C        11.4897   40.0035   67.8546  C     
22   C         9.7865   38.2397   68.0019  C     
23   C        10.6099   37.3409   67.0223  C     
24   C        12.2629   39.3037   66.8357  C     
25   O        11.4410   41.2269   67.8093  O     
26   C        12.0991   37.7599   66.8809  C     
27   H        13.0285   39.6202   73.3602  H     
28   H        13.3645   37.6435   71.2006  H     
29   H        10.8183   38.0506   72.8132  H     
30   H        11.3395   36.6572   71.8693  H     
31   H        11.3389   36.0104   74.1221  H     
32   H        13.1969   35.0300   72.8746  H     
33   H        13.7023   35.2978   74.5482  H     
34   H        14.2731   36.4106   73.2739  H     
35   H        13.3033   38.1596   75.0750  H     
36   H        12.3447   37.0013   76.0069  H     
37   H        11.5373   38.3358   75.1710  H     
38   H        11.4025   37.6633   69.7758  H     
39   H        17.3151   38.5183   70.7441  H     
40   H        17.5145   39.3934   72.2561  H     
41   H        19.6091   38.4050   72.7800  H     
42   H        20.8423   36.5506   73.7172  H     
43   H        19.8317   34.3412   73.8280  H     
44   H        17.5426   34.0262   73.0819  H     
45   H        16.2654   35.8592   72.2294  H     
46   H         9.9273   39.9848   69.2822  H     
47   H         9.2461   37.6015   68.7059  H     
48   H         9.0275   38.7813   67.4258  H     
49   H        10.5675   36.3005   67.3506  H     
50   H        10.1460   37.3837   66.0339  H     
51   H        11.9376   39.6536   65.8533  H     
52   H        13.3193   39.5560   66.9508  H     
53   H        12.6674   37.3660   67.7291  H     
54   H        12.5225   37.3187   65.9760  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 am
     3    1   12 1
     4    3    4 1
     5    4    5 1
     6    4    9 1
     7    5    6 1
     8    6    7 1
     9    6    8 1
    10    9   10 2
    11    9   11 am
    12   11   20 1
    13   12   13 1
    14   13   14 1
    15   14   15 1
    16   14   19 2
    17   15   16 2
    18   16   17 1
    19   17   18 2
    20   18   19 1
    21   20   21 1
    22   20   22 1
    23   21   24 1
    24   21   25 2
    25   22   23 1
    26   23   26 1
    27   24   26 1
    28    3   27 1
    29    4   28 1
    30    5   29 1
    31    5   30 1
    32    6   31 1
    33    7   32 1
    34    7   33 1
    35    7   34 1
    36    8   35 1
    37    8   36 1
    38    8   37 1
    39   11   38 1
    40   13   39 1
    41   13   40 1
    42   15   41 1
    43   16   42 1
    44   17   43 1
    45   18   44 1
    46   19   45 1
    47   20   46 1
    48   22   47 1
    49   22   48 1
    50   23   49 1
    51   23   50 1
    52   24   51 1
    53   24   52 1
    54   26   53 1
    55   26   54 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.9521
  Crash		| -0.8621
  Polar		| 2.2066
  FragIndex	| 1
  FragRMSD	| 1.274

@<TRIPOS>MOLECULE
BindingDB_19811
 91 93 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.9182   36.2433   70.6225  C     
2    C        18.2451   34.9074   70.3141  C     
3    C        18.2158   33.9267   71.3192  C     
4    C        17.8678   34.2822   72.6334  C     
5    C        17.5263   35.6127   72.9402  C     
6    C        17.5468   36.6134   71.9362  C     
7    C        17.1767   38.0068   72.2759  C     
8    O        15.7546   38.1450   72.2083  O     
9    C        14.9532   38.8923   73.0179  C     
10   O        15.4847   39.6345   74.0155  O     
11   N        13.6150   38.9370   72.8743  N     
12   C        12.8342   38.2841   71.8588  C     
13   C        11.6803   37.4613   72.5208  C     
14   C        12.0272   36.4928   73.7070  C     
15   C        13.2430   35.5690   73.4184  C     
16   C        12.1678   37.1934   75.0843  C     
17   C        12.3256   39.2797   70.9081  C     
18   O        12.3706   40.4743   71.1939  O     
19   N        11.8313   38.8959   69.7331  N     
20   C        11.5198   39.7575   68.6155  C     
21   C        12.1536   39.2209   67.4225  C     
22   C         9.9803   39.8916   68.4345  C     
23   C         9.3817   38.6504   67.7191  C     
24   C        11.3706   38.8442   66.2556  C     
25   O        13.3774   39.1368   67.3823  O     
26   N        10.1755   38.0914   66.6364  N     
27   C         9.7974   36.9566   65.9882  C     
28   O        10.5007   36.5449   65.0752  O     
29   C         8.5999   36.1570   66.2836  C     
30   C         8.5443   34.6402   65.8659  C     
31   C         8.5404   34.1995   64.3513  C     
32   C         9.7678   33.3275   63.9696  C     
33   C         7.2461   33.4544   63.9398  C     
34   N         7.3550   36.8621   65.9632  N     
35   C         6.9096   37.0593   64.6760  C     
36   O         7.6778   36.7562   63.5989  O     
37   O         5.6717   37.6021   64.4510  O     
38   C         4.9485   37.7745   63.2286  C     
39   C         3.5076   37.6196   63.5458  C     
40   C         2.8246   38.6573   64.2239  C     
41   C         1.4610   38.5320   64.5443  C     
42   C         0.7618   37.3586   64.2050  C     
43   C         1.4273   36.3218   63.5212  C     
44   C         2.7889   36.4539   63.1905  C     
45   C         6.4873   37.2883   67.0389  C     
46   H        17.9410   36.9442   69.8767  H     
47   H        18.4991   34.6556   69.3577  H     
48   H        18.4526   32.9593   71.0938  H     
49   H        17.8576   33.5679   73.3651  H     
50   H        17.2669   35.8488   73.9019  H     
51   H        17.5566   38.2494   73.2707  H     
52   H        17.6066   38.7167   71.5702  H     
53   H        13.1227   39.4927   73.5065  H     
54   H        13.4611   37.5897   71.2874  H     
55   H        10.9121   38.1630   72.8692  H     
56   H        11.2118   36.8596   71.7342  H     
57   H        11.1576   35.8336   73.8016  H     
58   H        13.0651   34.9738   72.5217  H     
59   H        13.4141   34.8974   74.2609  H     
60   H        14.1500   36.1541   73.2794  H     
61   H        13.1543   37.6422   75.2117  H     
62   H        12.0407   36.4666   75.8893  H     
63   H        11.4119   37.9750   75.2117  H     
64   H        11.7424   37.9431   69.5865  H     
65   H        11.9143   40.7684   68.7771  H     
66   H         9.4857   40.0503   69.4007  H     
67   H         9.7790   40.7762   67.8191  H     
68   H         9.2541   37.8936   68.4936  H     
69   H         8.4043   38.9465   67.3436  H     
70   H        11.0398   39.7667   65.7635  H     
71   H        12.0138   38.3349   65.5300  H     
72   H         8.6610   36.0374   67.3689  H     
73   H         9.3759   34.1287   66.3720  H     
74   H         7.6384   34.2379   66.3392  H     
75   H         8.5732   35.0814   63.7114  H     
76   H        10.7049   33.7839   64.2997  H     
77   H         9.8096   33.2001   62.8811  H     
78   H         9.6684   32.3438   64.4369  H     
79   H         7.1265   32.5610   64.5585  H     
80   H         7.2927   33.1646   62.8869  H     
81   H         6.3791   34.1034   64.0772  H     
82   H         5.1389   38.7721   62.8289  H     
83   H         5.2823   37.0467   62.4812  H     
84   H         3.3185   39.5153   64.4817  H     
85   H         0.9772   39.2892   65.0262  H     
86   H        -0.2209   37.2614   64.4516  H     
87   H         0.9163   35.4780   63.2661  H     
88   H         3.2506   35.6895   62.6902  H     
89   H         5.7397   36.5125   67.2144  H     
90   H         5.9815   38.2313   66.8184  H     
91   H         7.0171   37.4701   67.9719  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    4    5 1
     6    5    6 2
     7    6    7 1
     8    7    8 1
     9    8    9 1
    10    9   10 2
    11    9   11 am
    12   11   12 1
    13   12   13 1
    14   12   17 1
    15   13   14 1
    16   14   15 1
    17   14   16 1
    18   17   18 2
    19   17   19 am
    20   19   20 1
    21   20   21 1
    22   20   22 1
    23   21   24 1
    24   21   25 2
    25   22   23 1
    26   23   26 1
    27   24   26 1
    28   26   27 am
    29   27   28 2
    30   27   29 1
    31   29   30 1
    32   29   34 1
    33   30   31 1
    34   31   32 1
    35   31   33 1
    36   34   35 am
    37   34   45 1
    38   35   36 2
    39   35   37 1
    40   37   38 1
    41   38   39 1
    42   39   40 2
    43   39   44 1
    44   40   41 1
    45   41   42 2
    46   42   43 1
    47   43   44 2
    48    1   46 1
    49    2   47 1
    50    3   48 1
    51    4   49 1
    52    5   50 1
    53    7   51 1
    54    7   52 1
    55   11   53 1
    56   12   54 1
    57   13   55 1
    58   13   56 1
    59   14   57 1
    60   15   58 1
    61   15   59 1
    62   15   60 1
    63   16   61 1
    64   16   62 1
    65   16   63 1
    66   19   64 1
    67   20   65 1
    68   22   66 1
    69   22   67 1
    70   23   68 1
    71   23   69 1
    72   24   70 1
    73   24   71 1
    74   29   72 1
    75   30   73 1
    76   30   74 1
    77   31   75 1
    78   32   76 1
    79   32   77 1
    80   32   78 1
    81   33   79 1
    82   33   80 1
    83   33   81 1
    84   38   82 1
    85   38   83 1
    86   40   84 1
    87   41   85 1
    88   42   86 1
    89   43   87 1
    90   44   88 1
    91   45   89 1
    92   45   90 1
    93   45   91 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.3097
  Crash		| -3.0398
  Polar		| 2.8126
  FragIndex	| 1
  FragRMSD	| 1.433

@<TRIPOS>MOLECULE
BindingDB_50066650
 84 85 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.6324   38.3615   70.9670  C     
2    C         6.9903   36.3273   65.8285  C     
3    C        10.1235   36.4523   66.3431  C     
4    C        12.2104   39.1987   70.9025  C     
5    N         7.8893   35.5054   66.4095  N     
6    N        14.3462   38.3150   70.5569  N     
7    C        13.1331   38.1442   71.3118  C     
8    C         9.2644   35.3007   66.0484  C     
9    N         9.6481   37.6355   66.7201  N     
10   N        11.3314   38.9778   69.9278  N     
11   C         9.7365   39.4903   68.1929  C     
12   O        16.5729   38.4740   70.0006  O     
13   O         5.7810   36.4215   66.4149  O     
14   O        11.3353   36.2745   66.2894  O     
15   O        12.3377   40.3171   71.3922  O     
16   O        15.9915   38.3205   72.2870  O     
17   O         7.2673   37.0485   64.7095  O     
18   C         9.4559   34.7508   64.5917  C     
19   C        13.2758   38.0393   72.8678  C     
20   O         8.5748   39.8508   68.0390  O     
21   C        10.3895   38.8057   67.0869  C     
22   C        10.4667   39.9739   69.3571  C     
23   C        17.3249   38.4323   72.7870  C     
24   C         6.4628   38.0570   64.0864  C     
25   C        18.0780   37.1509   72.9212  C     
26   C         5.0034   37.7746   64.0717  C     
27   C         8.9475   33.2936   64.3182  C     
28   C        12.1068   37.3542   73.6524  C     
29   C        17.4292   35.8921   72.8236  C     
30   C        19.4591   37.1735   73.2225  C     
31   C         4.0744   38.7701   64.4604  C     
32   C         4.5133   36.5094   63.6672  C     
33   C         7.4638   33.0431   64.7051  C     
34   C        11.6182   36.0468   72.9677  C     
35   C        12.5596   37.0700   75.1179  C     
36   C         9.1872   32.9141   62.8290  C     
37   C        18.1549   34.6958   72.9992  C     
38   C         2.6925   38.5187   64.4216  C     
39   C         3.1297   36.2528   63.6428  C     
40   C        20.1847   35.9783   73.3824  C     
41   C        19.5319   34.7364   73.2745  C     
42   C         2.2178   37.2590   64.0162  C     
43   H         7.5745   35.0240   67.1932  H     
44   H        14.2192   38.3650   69.5914  H     
45   H        12.7642   37.1808   70.9500  H     
46   H         9.6023   34.5063   66.7220  H     
47   H         8.6866   37.7372   66.7292  H     
48   H        11.3043   38.0839   69.5371  H     
49   H         8.9948   35.4293   63.8706  H     
50   H        10.5302   34.7520   64.3701  H     
51   H        14.1850   37.4748   73.0695  H     
52   H        13.4455   39.0444   73.2721  H     
53   H        11.4302   38.5733   67.3361  H     
54   H        10.3953   39.4768   66.2241  H     
55   H         9.7662   40.3101   70.1332  H     
56   H        11.0701   40.8378   69.0537  H     
57   H        17.8917   39.1345   72.1569  H     
58   H        17.2569   38.8780   73.7793  H     
59   H         6.6805   38.9997   64.5960  H     
60   H         6.8076   38.1642   63.0566  H     
61   H         9.5573   32.6099   64.9201  H     
62   H        11.2622   38.0559   73.7031  H     
63   H        16.4269   35.8300   72.6367  H     
64   H        19.9481   38.0664   73.3259  H     
65   H         4.3975   39.6918   64.7657  H     
66   H         5.1620   35.7720   63.3818  H     
67   H         7.3361   33.1028   65.7860  H     
68   H         7.1500   32.0422   64.3954  H     
69   H         6.8098   33.7757   64.2268  H     
70   H        11.1217   36.2881   72.0207  H     
71   H        10.9012   35.5313   73.6123  H     
72   H        12.4656   35.3779   72.7748  H     
73   H        13.4481   36.4312   75.1339  H     
74   H        11.7680   36.5662   75.6771  H     
75   H        12.7992   38.0052   75.6370  H     
76   H         8.6770   33.6156   62.1621  H     
77   H         8.8151   31.9058   62.6210  H     
78   H        10.2575   32.9282   62.6000  H     
79   H        17.6771   33.7917   72.9403  H     
80   H         2.0309   39.2539   64.6848  H     
81   H         2.7821   35.3413   63.3361  H     
82   H        21.1838   36.0152   73.5882  H     
83   H        20.0601   33.8727   73.4045  H     
84   H         1.2116   37.0725   63.9952  H     
@<TRIPOS>BOND
     1    1    6 am
     2    1   12 2
     3    1   16 1
     4    2    5 am
     5    2   13 2
     6    2   17 1
     7    3    8 1
     8    3    9 am
     9    3   14 2
    10    4    7 1
    11    4   10 am
    12    4   15 2
    13    5    8 1
    14    6    7 1
    15    7   19 1
    16    8   18 1
    17    9   21 1
    18   10   22 1
    19   11   20 2
    20   11   21 1
    21   11   22 1
    22   16   23 1
    23   17   24 1
    24   18   27 1
    25   19   28 1
    26   23   25 1
    27   24   26 1
    28   25   29 1
    29   25   30 2
    30   26   31 2
    31   26   32 1
    32   27   33 1
    33   27   36 1
    34   28   34 1
    35   28   35 1
    36   29   37 2
    37   30   40 1
    38   31   38 1
    39   32   39 2
    40   37   41 1
    41   38   42 2
    42   39   42 1
    43   40   41 2
    44    5   43 1
    45    6   44 1
    46    7   45 1
    47    8   46 1
    48    9   47 1
    49   10   48 1
    50   18   49 1
    51   18   50 1
    52   19   51 1
    53   19   52 1
    54   21   53 1
    55   21   54 1
    56   22   55 1
    57   22   56 1
    58   23   57 1
    59   23   58 1
    60   24   59 1
    61   24   60 1
    62   27   61 1
    63   28   62 1
    64   29   63 1
    65   30   64 1
    66   31   65 1
    67   32   66 1
    68   33   67 1
    69   33   68 1
    70   33   69 1
    71   34   70 1
    72   34   71 1
    73   34   72 1
    74   35   73 1
    75   35   74 1
    76   35   75 1
    77   36   76 1
    78   36   77 1
    79   36   78 1
    80   37   79 1
    81   38   80 1
    82   39   81 1
    83   40   82 1
    84   41   83 1
    85   42   84 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.2784
  Crash		| -1.7870
  Polar		| 2.9928
  FragIndex	| 1
  FragRMSD	| 1.113